MMsINC Database Search


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MMsINC code: MMs00844090

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

OC=1c2c3N(CCc3ccc2)C(=O)C=1C(=O)Nc1cccnc1

InChI:

InChI=1/C17H13N3O3/c21-15-12-5-1-3-10-6-8-20(14(10)12)17(23)13(15)16(22)19-11-4-2-7-18-9-11/h1-5,7,9,21H,6,8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3835 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -2.71503	SlogP: 1.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0143955	Sterimol/B1: 2.45744	Sterimol/B2: 2.71141	Sterimol/B3: 2.73432
Sterimol/B4: 6.8609	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 506.978	Positive charged surface: 332.577	Negative charged surface: 174.402	Volume: 275.875
Hydrophobic surface: 393.099	Hydrophilic surface: 113.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.